CID 3085771

2,6,7-trioxabicyclo[2.2.2]octane-4-methanol

Structural Information

Molecular Formula
C6H10O4
SMILES
C1C2(COC(O1)OC2)CO
InChI
InChI=1S/C6H10O4/c7-1-6-2-8-5(9-3-6)10-4-6/h5,7H,1-4H2
InChIKey
WABHYJTYGYNPTR-UHFFFAOYSA-N
Compound name
2,6,7-trioxabicyclo[2.2.2]octan-4-ylmethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

146.0579 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.065176 122.3
[M+Na]+ 169.047118 127.8
[M-H]- 145.050624 120.3
[M+NH4]+ 164.091723 145.3
[M+K]+ 185.021058 130.8
[M+H-H2O]+ 129.055160 118.4
[M+HCOO]- 191.056101 132.1
[M+CH3COO]- 205.071751 134.6
[M+Na-2H]- 167.032566 139.2
[M]+ 146.05735142 126.5
[M]- 146.05844858 126.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe